============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 6 1.040 -10.390 -30.804 10.761 -99.200 -91.000 TRP6 6 1.020 -11.271 -32.637 12.034 -99.200 -91.000 PHE 12 1.000 -3.211 -26.815 -5.927 -99.200 -91.000 TYR 19 0.840 -4.242 -3.781 -11.043 -99.200 -91.000 TYR 23 0.840 -6.871 5.444 -11.974 -99.200 -91.000 PHE 31 1.000 -5.883 5.887 -0.409 -99.200 -91.000 PHE 34 1.000 -7.473 4.796 6.795 -99.200 -91.000 HIS 38 0.900 -8.533 -0.818 8.559 -99.200 -91.000 TYR 47 0.840 6.682 -2.981 -2.144 -99.200 -91.000 TYR 63 0.840 -7.059 -17.787 3.180 -99.200 -91.000 TYR 88 0.840 -12.692 -3.717 -6.240 -99.200 -91.000 PHE 90 1.000 -11.612 -12.496 -8.174 -99.200 -91.000 TYR 93 0.840 -2.165 -17.743 -5.804 -99.200 -91.000 PHE 97 1.000 3.342 -9.043 -5.164 -99.200 -91.000 PHE 100 1.000 -0.300 -4.438 1.065 -99.200 -91.000 TYR 103 0.840 8.366 1.860 -6.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y9oA13 GLY -1 HA2 0.03 -0.04 0.15 -0.51 4.01 3.63 1y9oA13 GLY -1 HA3 0.01 -0.12 0.22 -0.51 4.01 3.62 1y9oA13 SER 0 H 0.01 0.08 0.10 -0.55 8.46 8.11 1y9oA13 SER 0 HA 0.02 0.09 0.38 -0.75 4.49 4.22 1y9oA13 SER 0 HB2 0.00 -0.09 0.17 -0.04 3.95 3.99 1y9oA13 SER 0 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 1y9oA13 MET 1 H 0.01 0.04 -0.00 -0.55 8.47 7.97 1y9oA13 MET 1 HA 0.01 0.22 0.48 -0.75 4.52 4.48 1y9oA13 MET 1 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 1y9oA13 MET 1 HB3 0.01 -0.01 0.18 -0.04 2.03 2.17 1y9oA13 MET 1 HG2 0.01 -0.03 -0.00 -0.04 2.63 2.56 1y9oA13 MET 1 HG3 0.01 0.14 0.03 -0.04 2.56 2.69 1y9oA13 MET 1 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 1y9oA13 LYS 2 H 0.02 0.15 -0.36 -0.55 8.42 7.67 1y9oA13 LYS 2 HA 0.03 0.06 0.78 -0.75 4.32 4.43 1y9oA13 LYS 2 HB2 0.02 0.06 0.10 -0.04 1.87 2.00 1y9oA13 LYS 2 HB3 0.02 0.09 0.05 -0.04 1.79 1.92 1y9oA13 LYS 2 HG2 -0.00 0.06 -0.08 -0.04 1.46 1.40 1y9oA13 LYS 2 HG3 -0.00 -0.23 -0.06 -0.04 1.46 1.13 1y9oA13 LYS 2 HD2 -0.02 0.05 0.01 -0.04 1.69 1.69 1y9oA13 LYS 2 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.61 1y9oA13 LYS 2 HE2 -0.02 0.11 0.05 -0.04 2.99 3.09 1y9oA13 LYS 2 HE3 -0.06 0.00 0.03 -0.04 2.99 2.92 1y9oA13 LYS 3 H 0.06 0.05 0.10 -0.55 8.42 8.08 1y9oA13 LYS 3 HA 0.08 0.15 0.46 -0.75 4.32 4.25 1y9oA13 LYS 3 HB2 0.12 0.00 0.04 -0.04 1.87 2.00 1y9oA13 LYS 3 HB3 0.12 -0.11 0.12 -0.04 1.79 1.87 1y9oA13 LYS 3 HG2 0.05 0.04 -0.08 -0.04 1.46 1.42 1y9oA13 LYS 3 HG3 0.05 0.04 -0.07 -0.04 1.46 1.44 1y9oA13 LYS 3 HD2 0.06 -0.01 0.01 -0.04 1.69 1.71 1y9oA13 LYS 3 HD3 0.06 -0.03 0.00 -0.04 1.68 1.67 1y9oA13 LYS 3 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1y9oA13 LYS 3 HE3 0.03 0.04 -0.02 -0.04 2.99 3.01 1y9oA13 TRP 4 H 0.13 0.03 0.06 -0.55 7.97 7.65 1y9oA13 TRP 4 HA 0.00 -0.08 0.39 -0.75 4.62 4.17 1y9oA13 TRP 4 HB2 -0.00 -0.09 -0.22 -0.04 3.23 2.88 1y9oA13 TRP 4 HB3 -0.00 0.17 0.21 -0.04 3.23 3.56 1y9oA13 TRP 4 HD1 0.00 0.02 -0.33 -0.04 7.22 6.87 1y9oA13 TRP 4 HE1 0.00 0.02 -0.03 -0.04 10.20 10.16 1y9oA13 TRP 4 HE3 -0.00 -0.04 -0.01 -0.04 7.59 7.50 1y9oA13 TRP 4 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1y9oA13 TRP 4 HZ3 0.00 -0.02 0.00 -0.04 7.13 7.07 1y9oA13 TRP 4 HH2 0.00 -0.02 0.00 -0.04 7.19 7.13 1y9oA13 SER 5 H -0.37 0.04 0.12 -0.55 8.46 7.70 1y9oA13 SER 5 HA -0.01 0.11 0.53 -0.75 4.49 4.37 1y9oA13 SER 5 HB2 -0.11 0.02 0.11 -0.04 3.95 3.93 1y9oA13 SER 5 HB3 -0.24 0.01 0.11 -0.04 3.93 3.77 1y9oA13 ASP 6 H 0.06 0.13 0.19 -0.55 8.40 8.24 1y9oA13 ASP 6 HA 0.17 0.09 0.53 -0.75 4.63 4.67 1y9oA13 ASP 6 HB2 0.09 0.02 0.07 -0.04 2.71 2.85 1y9oA13 ASP 6 HB3 0.10 0.01 0.13 -0.04 2.70 2.90 1y9oA13 THR 7 H 0.02 -0.06 -0.10 -0.55 8.28 7.59 1y9oA13 THR 7 HA 0.00 -0.11 0.32 -0.75 4.39 3.85 1y9oA13 THR 7 HB 0.02 0.21 -0.01 -0.04 4.32 4.50 1y9oA13 THR 7 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 1y9oA13 GLU 8 H 0.04 0.00 0.07 -0.55 8.60 8.17 1y9oA13 GLU 8 HA 0.10 -0.01 0.22 -0.75 4.29 3.84 1y9oA13 GLU 8 HB2 0.06 0.27 0.20 -0.04 2.09 2.58 1y9oA13 GLU 8 HB3 0.10 -0.19 0.20 -0.04 1.99 2.06 1y9oA13 GLU 8 HG2 0.06 0.01 -0.00 -0.04 2.34 2.37 1y9oA13 GLU 8 HG3 0.06 -0.02 0.02 -0.04 2.34 2.37 1y9oA13 VAL 9 H 0.10 0.04 0.08 -0.55 8.24 7.91 1y9oA13 VAL 9 HA -0.09 -0.09 0.40 -0.75 4.13 3.60 1y9oA13 VAL 9 HB 0.03 0.18 0.18 -0.04 2.12 2.48 1y9oA13 VAL 9 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.85 1y9oA13 VAL 9 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 1y9oA13 PHE 10 H -0.25 0.04 0.11 -0.55 8.34 7.69 1y9oA13 PHE 10 HA 0.03 0.18 0.55 -0.75 4.62 4.63 1y9oA13 PHE 10 HB2 0.04 0.04 0.03 -0.04 3.15 3.22 1y9oA13 PHE 10 HB3 0.03 -0.01 0.00 -0.04 3.06 3.04 1y9oA13 PHE 10 HD2 0.06 -0.02 -0.10 -0.04 7.28 7.18 1y9oA13 PHE 10 HE2 0.04 0.02 0.00 -0.04 7.38 7.41 1y9oA13 PHE 10 HZ 0.03 0.02 0.01 -0.04 7.32 7.35 1y9oA13 GLU 11 H -0.65 -0.02 0.02 -0.55 8.60 7.40 1y9oA13 GLU 11 HA 0.05 0.12 0.68 -0.75 4.29 4.38 1y9oA13 GLU 11 HB2 -0.02 0.07 0.00 -0.04 2.09 2.10 1y9oA13 GLU 11 HB3 -0.19 0.01 0.04 -0.04 1.99 1.80 1y9oA13 GLU 11 HG2 -0.24 0.03 0.10 -0.04 2.34 2.18 1y9oA13 GLU 11 HG3 -0.19 0.04 0.02 -0.04 2.34 2.17 1y9oA13 MET 12 H -0.07 0.20 0.01 -0.55 8.47 8.06 1y9oA13 MET 12 HA -0.03 0.08 0.38 -0.75 4.52 4.20 1y9oA13 MET 12 HB2 -0.01 -0.08 0.06 -0.04 2.15 2.08 1y9oA13 MET 12 HB3 0.04 0.14 0.05 -0.04 2.03 2.22 1y9oA13 MET 12 HG2 -0.19 -0.03 0.02 -0.04 2.63 2.38 1y9oA13 MET 12 HG3 0.06 0.01 -0.02 -0.04 2.56 2.57 1y9oA13 MET 12 HE3 0.06 0.00 -0.00 -0.04 2.10 2.12 1y9oA13 LEU 13 H -0.56 0.13 0.10 -0.55 8.37 7.50 1y9oA13 LEU 13 HA -0.35 -0.03 0.26 -0.75 4.35 3.48 1y9oA13 LEU 13 HB2 -0.50 -0.05 -0.33 -0.04 1.64 0.72 1y9oA13 LEU 13 HB3 -1.82 -0.04 0.07 -0.04 1.64 -0.20 1y9oA13 LEU 13 HG -0.50 -0.05 0.05 -0.04 1.64 1.10 1y9oA13 LEU 13 HD13 -0.23 0.03 -0.31 -0.04 0.93 0.38 1y9oA13 LEU 13 HD23 -0.35 0.02 0.02 -0.04 0.89 0.53 1y9oA13 LYS 14 H -0.06 0.27 0.21 -0.55 8.42 8.28 1y9oA13 LYS 14 HA 0.27 0.03 0.85 -0.75 4.32 4.71 1y9oA13 LYS 14 HB2 0.31 0.17 0.29 -0.04 1.87 2.60 1y9oA13 LYS 14 HB3 0.20 0.05 0.00 -0.04 1.79 2.01 1y9oA13 LYS 14 HG2 0.09 -0.02 -0.02 -0.04 1.46 1.47 1y9oA13 LYS 14 HG3 0.02 -0.06 0.09 -0.04 1.46 1.47 1y9oA13 LYS 14 HD2 0.11 -0.07 -0.54 -0.04 1.69 1.15 1y9oA13 LYS 14 HD3 0.37 0.32 -0.20 -0.04 1.68 2.13 1y9oA13 LYS 14 HE2 -0.32 -0.02 -0.08 -0.04 2.99 2.53 1y9oA13 LYS 14 HE3 -0.05 -0.06 -0.11 -0.04 2.99 2.73 1y9oA13 ARG 15 H 0.20 0.17 0.14 -0.55 8.46 8.41 1y9oA13 ARG 15 HA 0.03 0.15 0.89 -0.75 4.34 4.64 1y9oA13 ARG 15 HB2 -0.04 0.18 -0.08 -0.04 1.90 1.92 1y9oA13 ARG 15 HB3 0.07 -0.11 -0.07 -0.04 1.80 1.64 1y9oA13 ARG 15 HG2 0.09 -0.06 -0.62 -0.04 1.67 1.04 1y9oA13 ARG 15 HG3 0.08 0.01 -0.32 -0.04 1.67 1.40 1y9oA13 ARG 15 HD2 -0.00 0.06 -0.09 -0.04 3.22 3.15 1y9oA13 ARG 15 HD3 0.06 -0.13 -0.01 -0.04 3.22 3.10 1y9oA13 MET 16 H 0.04 0.71 0.32 -0.55 8.47 8.99 1y9oA13 MET 16 HA 0.20 0.06 0.77 -0.75 4.52 4.79 1y9oA13 MET 16 HB2 0.06 -0.00 0.12 -0.04 2.15 2.29 1y9oA13 MET 16 HB3 0.03 0.00 0.16 -0.04 2.03 2.18 1y9oA13 MET 16 HG2 0.10 -0.08 -0.09 -0.04 2.63 2.52 1y9oA13 MET 16 HG3 0.15 -0.01 -0.05 -0.04 2.56 2.61 1y9oA13 MET 16 HE3 0.05 -0.03 -0.05 -0.04 2.10 2.02 1y9oA13 TYR 17 H 0.20 0.22 0.07 -0.55 8.29 8.22 1y9oA13 TYR 17 HA 0.01 0.18 0.48 -0.75 4.56 4.48 1y9oA13 TYR 17 HB2 0.01 0.06 0.02 -0.04 3.06 3.10 1y9oA13 TYR 17 HB3 0.04 0.13 0.14 -0.04 2.98 3.24 1y9oA13 TYR 17 HD2 0.01 0.03 -0.14 -0.04 7.15 7.01 1y9oA13 TYR 17 HE2 0.00 -0.02 -0.10 -0.04 6.85 6.69 1y9oA13 ALA 18 H 0.11 0.67 0.18 -0.55 8.40 8.82 1y9oA13 ALA 18 HA 0.01 0.03 0.72 -0.75 4.34 4.34 1y9oA13 ALA 18 HB3 0.06 0.00 0.05 -0.04 1.41 1.48 1y9oA13 ARG 19 H -0.21 0.34 -0.02 -0.55 8.46 8.02 1y9oA13 ARG 19 HA -0.02 0.14 0.72 -0.75 4.34 4.42 1y9oA13 ARG 19 HB2 -0.16 0.03 0.03 -0.04 1.90 1.75 1y9oA13 ARG 19 HB3 0.01 0.07 0.17 -0.04 1.80 2.01 1y9oA13 ARG 19 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 1y9oA13 ARG 19 HG3 -0.59 -0.04 -0.26 -0.04 1.67 0.74 1y9oA13 ARG 19 HD2 -0.04 0.02 -0.34 -0.04 3.22 2.83 1y9oA13 ARG 19 HD3 0.19 -0.01 -0.08 -0.04 3.22 3.28 1y9oA13 VAL 20 H -0.08 0.77 0.20 -0.55 8.24 8.58 1y9oA13 VAL 20 HA 0.01 0.05 0.69 -0.75 4.13 4.13 1y9oA13 VAL 20 HB -0.09 -0.03 0.11 -0.04 2.12 2.06 1y9oA13 VAL 20 HG13 -0.32 -0.00 -0.14 -0.04 0.97 0.46 1y9oA13 VAL 20 HG23 0.12 0.05 -0.11 -0.04 0.95 0.97 1y9oA13 TYR 21 H 0.16 0.63 0.41 -0.55 8.29 8.94 1y9oA13 TYR 21 HA -0.05 0.11 0.74 -0.75 4.56 4.61 1y9oA13 TYR 21 HB2 -0.04 0.07 0.24 -0.04 3.06 3.29 1y9oA13 TYR 21 HB3 -0.03 -0.01 0.10 -0.04 2.98 2.99 1y9oA13 TYR 21 HD2 -0.02 0.06 0.07 -0.04 7.15 7.21 1y9oA13 TYR 21 HE2 -0.02 0.04 0.00 -0.04 6.85 6.84 1y9oA13 GLY 22 H 0.05 0.30 0.27 -0.55 8.43 8.50 1y9oA13 GLY 22 HA2 0.02 0.12 0.39 -0.51 4.01 4.03 1y9oA13 GLY 22 HA3 -0.03 0.09 1.01 -0.51 4.01 4.57 1y9oA13 LEU 23 H -0.03 0.69 0.15 -0.55 8.37 8.63 1y9oA13 LEU 23 HA -0.01 0.18 0.58 -0.75 4.35 4.35 1y9oA13 LEU 23 HB2 -0.00 0.06 0.17 -0.04 1.64 1.82 1y9oA13 LEU 23 HB3 -0.00 -0.24 0.11 -0.04 1.64 1.47 1y9oA13 LEU 23 HG 0.01 0.06 0.20 -0.04 1.64 1.87 1y9oA13 LEU 23 HD13 0.01 0.02 0.06 -0.04 0.93 0.98 1y9oA13 LEU 23 HD23 0.01 -0.01 0.08 -0.04 0.89 0.93 1y9oA13 VAL 24 H -0.11 0.06 -1.02 -0.55 8.24 6.62 1y9oA13 VAL 24 HA -0.07 -0.00 0.22 -0.75 4.13 3.52 1y9oA13 VAL 24 HB -0.33 -0.01 -0.10 -0.04 2.12 1.65 1y9oA13 VAL 24 HG13 -0.79 -0.03 -0.23 -0.04 0.97 -0.12 1y9oA13 VAL 24 HG23 -0.20 -0.01 -0.38 -0.04 0.95 0.32 1y9oA13 GLN 25 H -0.04 0.16 -0.32 -0.55 8.47 7.72 1y9oA13 GLN 25 HA 0.02 0.04 0.55 -0.75 4.36 4.22 1y9oA13 GLN 25 HB2 -0.01 0.18 0.15 -0.04 2.15 2.43 1y9oA13 GLN 25 HB3 0.01 -0.00 -0.09 -0.04 2.02 1.89 1y9oA13 GLN 25 HG2 0.01 -0.15 -0.09 -0.04 2.40 2.13 1y9oA13 GLN 25 HG3 0.03 -0.02 -0.08 -0.04 2.39 2.27 1y9oA13 GLN 25 HE21 0.00 0.20 -0.46 -0.04 6.97 6.67 1y9oA13 GLN 25 HE22 -0.04 0.03 -0.83 -0.04 7.69 6.81 1y9oA13 GLY 26 H 0.04 0.11 0.05 -0.55 8.43 8.09 1y9oA13 GLY 26 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 1y9oA13 GLY 26 HA3 0.03 0.07 0.48 -0.51 4.01 4.08 1y9oA13 VAL 27 H 0.03 0.55 -0.27 -0.55 8.24 8.00 1y9oA13 VAL 27 HA 0.04 0.00 0.41 -0.75 4.13 3.83 1y9oA13 VAL 27 HB 0.05 0.14 -0.09 -0.04 2.12 2.18 1y9oA13 VAL 27 HG13 0.07 -0.04 -0.11 -0.04 0.97 0.84 1y9oA13 VAL 27 HG23 0.03 0.00 0.08 -0.04 0.95 1.01 1y9oA13 GLY 28 H 0.07 0.10 0.07 -0.55 8.43 8.13 1y9oA13 GLY 28 HA2 0.07 0.12 0.30 -0.51 4.01 3.99 1y9oA13 GLY 28 HA3 0.07 -0.04 0.37 -0.51 4.01 3.91 1y9oA13 PHE 29 H 0.15 0.15 0.06 -0.55 8.34 8.15 1y9oA13 PHE 29 HA 0.11 -0.00 0.41 -0.75 4.62 4.39 1y9oA13 PHE 29 HB2 0.05 -0.08 -0.15 -0.04 3.15 2.93 1y9oA13 PHE 29 HB3 0.04 0.31 -0.06 -0.04 3.06 3.31 1y9oA13 PHE 29 HD2 0.04 -0.09 -0.07 -0.04 7.28 7.12 1y9oA13 PHE 29 HE2 -0.00 0.08 -0.08 -0.04 7.38 7.33 1y9oA13 PHE 29 HZ -0.04 0.04 -0.10 -0.04 7.32 7.18 1y9oA13 ARG 30 H 0.30 0.84 0.39 -0.55 8.46 9.43 1y9oA13 ARG 30 HA 0.10 0.03 0.37 -0.75 4.34 4.09 1y9oA13 ARG 30 HB2 0.08 0.02 0.00 -0.04 1.90 1.97 1y9oA13 ARG 30 HB3 0.05 -0.05 -0.05 -0.04 1.80 1.71 1y9oA13 ARG 30 HG2 0.15 -0.09 -0.00 -0.04 1.67 1.68 1y9oA13 ARG 30 HG3 0.20 0.14 0.16 -0.04 1.67 2.13 1y9oA13 ARG 30 HD2 0.10 -0.11 0.03 -0.04 3.22 3.20 1y9oA13 ARG 30 HD3 0.11 -0.07 0.01 -0.04 3.22 3.23 1y9oA13 LYS 31 H 0.03 0.04 -0.66 -0.55 8.42 7.27 1y9oA13 LYS 31 HA -0.06 0.12 0.36 -0.75 4.32 4.00 1y9oA13 LYS 31 HB2 0.01 -0.00 0.01 -0.04 1.87 1.84 1y9oA13 LYS 31 HB3 0.00 0.02 -0.03 -0.04 1.79 1.74 1y9oA13 LYS 31 HG2 -0.03 0.02 0.00 -0.04 1.46 1.41 1y9oA13 LYS 31 HG3 -0.01 0.05 -0.01 -0.04 1.46 1.44 1y9oA13 LYS 31 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.55 1y9oA13 LYS 31 HD3 -0.04 -0.07 0.04 -0.04 1.68 1.57 1y9oA13 LYS 31 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1y9oA13 LYS 31 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1y9oA13 PHE 32 H 0.05 0.04 -0.12 -0.55 8.34 7.76 1y9oA13 PHE 32 HA -0.11 0.05 0.38 -0.75 4.62 4.19 1y9oA13 PHE 32 HB2 -0.16 -0.09 0.14 -0.04 3.15 3.00 1y9oA13 PHE 32 HB3 -0.38 0.12 0.13 -0.04 3.06 2.88 1y9oA13 PHE 32 HD2 -0.15 -0.11 0.03 -0.04 7.28 7.01 1y9oA13 PHE 32 HE2 -0.09 0.06 -0.13 -0.04 7.38 7.18 1y9oA13 PHE 32 HZ -0.11 0.04 -0.01 -0.04 7.32 7.21 1y9oA13 VAL 33 H -0.26 0.38 -0.28 -0.55 8.24 7.54 1y9oA13 VAL 33 HA -0.37 0.07 0.41 -0.75 4.13 3.49 1y9oA13 VAL 33 HB -0.16 0.13 0.03 -0.04 2.12 2.08 1y9oA13 VAL 33 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.78 1y9oA13 VAL 33 HG23 -0.46 0.02 -0.08 -0.04 0.95 0.39 1y9oA13 GLN 34 H -0.16 0.20 -0.57 -0.55 8.47 7.39 1y9oA13 GLN 34 HA -0.48 0.00 0.41 -0.75 4.36 3.54 1y9oA13 GLN 34 HB2 -0.21 0.08 0.16 -0.04 2.15 2.14 1y9oA13 GLN 34 HB3 -0.14 0.02 0.11 -0.04 2.02 1.98 1y9oA13 GLN 34 HG2 -0.22 -0.08 0.00 -0.04 2.40 2.07 1y9oA13 GLN 34 HG3 -0.26 -0.01 0.01 -0.04 2.39 2.08 1y9oA13 GLN 34 HE21 -0.31 0.01 -0.19 -0.04 6.97 6.44 1y9oA13 GLN 34 HE22 -0.81 -0.11 -0.33 -0.04 7.69 6.40 1y9oA13 ILE 35 H -0.01 0.55 0.03 -0.55 8.25 8.27 1y9oA13 ILE 35 HA -0.01 -0.01 0.35 -0.75 4.18 3.75 1y9oA13 ILE 35 HB 0.26 0.14 0.16 -0.04 1.89 2.41 1y9oA13 ILE 35 HG12 0.06 0.11 0.04 -0.04 1.49 1.66 1y9oA13 ILE 35 HG13 0.08 -0.02 0.02 -0.04 1.21 1.24 1y9oA13 ILE 35 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 1y9oA13 ILE 35 HD13 -0.00 -0.02 -0.00 -0.04 0.88 0.82 1y9oA13 HIS 36 H 0.17 0.36 -0.25 -0.55 8.41 8.14 1y9oA13 HIS 36 HA -0.03 0.03 0.36 -0.75 4.63 4.24 1y9oA13 HIS 36 HB2 -0.13 0.09 0.09 -0.04 3.26 3.28 1y9oA13 HIS 36 HB3 -0.07 -0.01 -0.07 -0.04 3.20 3.01 1y9oA13 HIS 36 HD2 0.10 -0.05 -0.02 -0.04 6.97 6.96 1y9oA13 HIS 36 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1y9oA13 ALA 37 H -0.01 0.44 -0.08 -0.55 8.40 8.20 1y9oA13 ALA 37 HA 0.07 -0.01 0.29 -0.75 4.34 3.93 1y9oA13 ALA 37 HB3 -0.08 0.02 0.05 -0.04 1.41 1.37 1y9oA13 ILE 38 H -0.07 0.71 -0.14 -0.55 8.25 8.20 1y9oA13 ILE 38 HA 0.01 -0.01 0.53 -0.75 4.18 3.96 1y9oA13 ILE 38 HB -0.06 0.18 0.11 -0.04 1.89 2.08 1y9oA13 ILE 38 HG12 -0.06 -0.05 0.01 -0.04 1.49 1.35 1y9oA13 ILE 38 HG13 -0.01 -0.05 0.07 -0.04 1.21 1.18 1y9oA13 ILE 38 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.78 1y9oA13 ILE 38 HD13 -0.14 0.08 0.02 -0.04 0.88 0.80 1y9oA13 ARG 39 H -0.03 0.63 -0.03 -0.55 8.46 8.48 1y9oA13 ARG 39 HA -0.03 -0.03 0.35 -0.75 4.34 3.88 1y9oA13 ARG 39 HB2 -0.07 0.10 0.16 -0.04 1.90 2.05 1y9oA13 ARG 39 HB3 -0.10 0.09 0.16 -0.04 1.80 1.92 1y9oA13 ARG 39 HG2 -0.06 -0.04 0.09 -0.04 1.67 1.62 1y9oA13 ARG 39 HG3 -0.11 -0.05 0.01 -0.04 1.67 1.48 1y9oA13 ARG 39 HD2 -0.14 -0.01 -0.07 -0.04 3.22 2.96 1y9oA13 ARG 39 HD3 -0.06 0.04 -0.26 -0.04 3.22 2.90 1y9oA13 LEU 40 H 0.00 0.50 -0.33 -0.55 8.37 8.00 1y9oA13 LEU 40 HA -0.00 0.04 0.52 -0.75 4.35 4.15 1y9oA13 LEU 40 HB2 0.04 0.09 0.02 -0.04 1.64 1.74 1y9oA13 LEU 40 HB3 0.03 -0.12 0.09 -0.04 1.64 1.60 1y9oA13 LEU 40 HG -0.03 0.04 -0.07 -0.04 1.64 1.54 1y9oA13 LEU 40 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 1y9oA13 LEU 40 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1y9oA13 GLY 41 H 0.03 0.41 -0.35 -0.55 8.43 7.97 1y9oA13 GLY 41 HA2 0.05 0.02 0.37 -0.51 4.01 3.93 1y9oA13 GLY 41 HA3 0.05 -0.04 0.42 -0.51 4.01 3.93 1y9oA13 ILE 42 H 0.11 0.36 0.08 -0.55 8.25 8.25 1y9oA13 ILE 42 HA 0.10 0.19 0.85 -0.75 4.18 4.57 1y9oA13 ILE 42 HB 0.23 -0.06 0.00 -0.04 1.89 2.02 1y9oA13 ILE 42 HG12 0.09 0.07 -0.46 -0.04 1.49 1.15 1y9oA13 ILE 42 HG13 0.11 -0.08 -0.11 -0.04 1.21 1.08 1y9oA13 ILE 42 HG23 0.17 0.04 -0.14 -0.04 0.93 0.95 1y9oA13 ILE 42 HD13 0.08 -0.00 -0.16 -0.04 0.88 0.76 1y9oA13 LYS 43 H 0.04 0.35 0.29 -0.55 8.42 8.54 1y9oA13 LYS 43 HA 0.16 0.09 0.46 -0.75 4.32 4.28 1y9oA13 LYS 43 HB2 0.00 -0.08 0.12 -0.04 1.87 1.88 1y9oA13 LYS 43 HB3 0.10 0.28 0.19 -0.04 1.79 2.32 1y9oA13 LYS 43 HG2 0.09 -0.02 -0.11 -0.04 1.46 1.38 1y9oA13 LYS 43 HG3 0.06 0.03 0.00 -0.04 1.46 1.51 1y9oA13 LYS 43 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 1y9oA13 LYS 43 HD3 0.09 0.07 0.00 -0.04 1.68 1.80 1y9oA13 LYS 43 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1y9oA13 LYS 43 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 1y9oA13 GLY 44 H 0.02 0.76 0.23 -0.55 8.43 8.89 1y9oA13 GLY 44 HA2 -0.82 0.05 0.36 -0.51 4.01 3.09 1y9oA13 GLY 44 HA3 -1.24 0.05 0.75 -0.51 4.01 3.06 1y9oA13 TYR 45 H -0.53 0.14 0.07 -0.55 8.29 7.41 1y9oA13 TYR 45 HA 0.37 0.13 0.29 -0.75 4.56 4.60 1y9oA13 TYR 45 HB2 0.32 0.11 -0.11 -0.04 3.06 3.34 1y9oA13 TYR 45 HB3 0.18 -0.07 -0.05 -0.04 2.98 3.00 1y9oA13 TYR 45 HD2 0.24 0.03 -0.08 -0.04 7.15 7.30 1y9oA13 TYR 45 HE2 0.24 -0.01 -0.19 -0.04 6.85 6.85 1y9oA13 ALA 46 H 0.04 0.63 0.09 -0.55 8.40 8.61 1y9oA13 ALA 46 HA 0.23 0.15 0.78 -0.75 4.34 4.75 1y9oA13 ALA 46 HB3 0.12 -0.01 0.03 -0.04 1.41 1.51 1y9oA13 LYS 47 H 0.17 0.70 0.12 -0.55 8.42 8.85 1y9oA13 LYS 47 HA 0.17 -0.01 0.44 -0.75 4.32 4.17 1y9oA13 LYS 47 HB2 0.21 -0.01 -0.05 -0.04 1.87 1.97 1y9oA13 LYS 47 HB3 0.03 0.11 0.20 -0.04 1.79 2.09 1y9oA13 LYS 47 HG2 -0.32 -0.05 -0.12 -0.04 1.46 0.94 1y9oA13 LYS 47 HG3 -0.88 0.02 -0.11 -0.04 1.46 0.44 1y9oA13 LYS 47 HD2 -0.32 0.01 -0.05 -0.04 1.69 1.29 1y9oA13 LYS 47 HD3 -0.12 0.01 -0.05 -0.04 1.68 1.48 1y9oA13 LYS 47 HE2 -0.09 -0.02 -0.00 -0.04 2.99 2.83 1y9oA13 LYS 47 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 1y9oA13 ASN 48 H 0.13 0.20 0.24 -0.55 8.53 8.56 1y9oA13 ASN 48 HA 0.00 0.04 0.62 -0.75 4.76 4.67 1y9oA13 ASN 48 HB2 0.08 0.01 -0.04 -0.04 2.88 2.89 1y9oA13 ASN 48 HB3 0.08 0.01 -0.01 -0.04 2.79 2.84 1y9oA13 ASN 48 HD21 0.17 0.24 0.19 -0.04 7.03 7.59 1y9oA13 ASN 48 HD22 0.22 -0.23 0.11 -0.04 7.74 7.80 1y9oA13 LEU 49 H -0.07 0.27 0.15 -0.55 8.37 8.17 1y9oA13 LEU 49 HA -0.05 0.13 0.52 -0.75 4.35 4.20 1y9oA13 LEU 49 HB2 -0.04 0.01 0.16 -0.04 1.64 1.73 1y9oA13 LEU 49 HB3 -0.03 0.03 0.02 -0.04 1.64 1.62 1y9oA13 LEU 49 HG -0.21 -0.02 -0.05 -0.04 1.64 1.32 1y9oA13 LEU 49 HD13 -0.07 0.01 0.14 -0.04 0.93 0.97 1y9oA13 LEU 49 HD23 -0.07 0.00 0.00 -0.04 0.89 0.79 1y9oA13 PRO 50 HA 0.04 0.02 0.07 -0.51 4.44 4.06 1y9oA13 PRO 50 HB2 0.05 0.01 0.17 -0.04 2.28 2.48 1y9oA13 PRO 50 HB3 0.09 0.06 0.08 -0.04 2.02 2.20 1y9oA13 PRO 50 HG2 0.07 0.02 0.10 -0.04 2.03 2.17 1y9oA13 PRO 50 HG3 0.11 0.05 0.11 -0.04 2.03 2.26 1y9oA13 PRO 50 HD2 0.08 0.06 0.13 -0.04 3.68 3.91 1y9oA13 PRO 50 HD3 0.17 0.33 0.34 -0.04 3.65 4.45 1y9oA13 ASP 51 H 0.01 0.58 0.19 -0.55 8.40 8.63 1y9oA13 ASP 51 HA 0.02 0.08 0.45 -0.75 4.63 4.42 1y9oA13 ASP 51 HB2 0.02 -0.01 0.15 -0.04 2.71 2.82 1y9oA13 ASP 51 HB3 0.02 0.14 -0.14 -0.04 2.70 2.68 1y9oA13 GLY 52 H 0.00 0.15 0.08 -0.55 8.43 8.11 1y9oA13 GLY 52 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1y9oA13 GLY 52 HA3 -0.00 0.10 0.74 -0.51 4.01 4.34 1y9oA13 SER 53 H -0.10 0.21 0.15 -0.55 8.46 8.17 1y9oA13 SER 53 HA -0.18 0.14 0.85 -0.75 4.49 4.55 1y9oA13 SER 53 HB2 -0.74 0.07 -0.30 -0.04 3.95 2.94 1y9oA13 SER 53 HB3 -0.73 -0.09 -0.09 -0.04 3.93 2.97 1y9oA13 VAL 54 H -0.14 0.42 0.22 -0.55 8.24 8.19 1y9oA13 VAL 54 HA -0.03 0.08 0.74 -0.75 4.13 4.17 1y9oA13 VAL 54 HB 0.02 0.00 -0.08 -0.04 2.12 2.02 1y9oA13 VAL 54 HG13 0.01 0.02 -0.03 -0.04 0.97 0.92 1y9oA13 VAL 54 HG23 0.09 -0.01 -0.56 -0.04 0.95 0.43 1y9oA13 GLU 55 H 0.01 0.53 0.28 -0.55 8.60 8.87 1y9oA13 GLU 55 HA 0.13 0.10 0.70 -0.75 4.29 4.47 1y9oA13 GLU 55 HB2 0.08 0.01 0.08 -0.04 2.09 2.22 1y9oA13 GLU 55 HB3 0.02 0.10 0.27 -0.04 1.99 2.34 1y9oA13 GLU 55 HG2 0.25 0.02 -0.23 -0.04 2.34 2.33 1y9oA13 GLU 55 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.23 1y9oA13 VAL 56 H 0.14 0.71 0.26 -0.55 8.24 8.80 1y9oA13 VAL 56 HA 0.14 0.21 0.98 -0.75 4.13 4.71 1y9oA13 VAL 56 HB 0.13 -0.00 0.18 -0.04 2.12 2.39 1y9oA13 VAL 56 HG13 0.28 -0.02 -0.15 -0.04 0.97 1.04 1y9oA13 VAL 56 HG23 0.17 0.02 -0.16 -0.04 0.95 0.93 1y9oA13 VAL 57 H -0.09 0.44 0.15 -0.55 8.24 8.20 1y9oA13 VAL 57 HA -0.04 0.31 0.80 -0.75 4.13 4.45 1y9oA13 VAL 57 HB -0.36 0.04 0.15 -0.04 2.12 1.91 1y9oA13 VAL 57 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 1y9oA13 VAL 57 HG23 -0.39 -0.01 0.10 -0.04 0.95 0.62 1y9oA13 ALA 58 H -0.09 0.10 -0.16 -0.55 8.40 7.71 1y9oA13 ALA 58 HA -0.72 0.22 0.50 -0.75 4.34 3.59 1y9oA13 ALA 58 HB3 0.12 -0.01 -0.00 -0.04 1.41 1.48 1y9oA13 GLU 59 H -0.24 0.74 0.35 -0.55 8.60 8.90 1y9oA13 GLU 59 HA -0.06 0.15 0.81 -0.75 4.29 4.44 1y9oA13 GLU 59 HB2 -0.09 -0.12 0.18 -0.04 2.09 2.02 1y9oA13 GLU 59 HB3 -0.06 0.01 -0.05 -0.04 1.99 1.85 1y9oA13 GLU 59 HG2 -0.20 -0.02 -0.20 -0.04 2.34 1.88 1y9oA13 GLU 59 HG3 -0.40 0.21 -0.07 -0.04 2.34 2.04 1y9oA13 GLY 60 H -0.01 0.44 0.35 -0.55 8.43 8.67 1y9oA13 GLY 60 HA2 0.01 0.12 0.67 -0.51 4.01 4.30 1y9oA13 GLY 60 HA3 0.06 0.06 0.28 -0.51 4.01 3.90 1y9oA13 TYR 61 H 0.29 0.21 0.19 -0.55 8.29 8.43 1y9oA13 TYR 61 HA -0.02 0.12 0.64 -0.75 4.56 4.55 1y9oA13 TYR 61 HB2 -0.01 0.04 0.13 -0.04 3.06 3.17 1y9oA13 TYR 61 HB3 -0.02 -0.11 0.16 -0.04 2.98 2.97 1y9oA13 TYR 61 HD2 -0.01 0.02 0.09 -0.04 7.15 7.21 1y9oA13 TYR 61 HE2 -0.01 0.08 0.04 -0.04 6.85 6.93 1y9oA13 GLU 62 H 0.13 0.23 0.19 -0.55 8.60 8.60 1y9oA13 GLU 62 HA 0.00 0.09 0.52 -0.75 4.29 4.15 1y9oA13 GLU 62 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1y9oA13 GLU 62 HB3 -0.03 0.03 0.12 -0.04 1.99 2.07 1y9oA13 GLU 62 HG2 -0.10 0.07 0.03 -0.04 2.34 2.30 1y9oA13 GLU 62 HG3 -0.10 0.02 0.01 -0.04 2.34 2.23 1y9oA13 GLU 63 H 0.06 0.03 -0.17 -0.55 8.60 7.98 1y9oA13 GLU 63 HA -0.01 0.14 0.52 -0.75 4.29 4.19 1y9oA13 GLU 63 HB2 -0.05 -0.00 0.02 -0.04 2.09 2.02 1y9oA13 GLU 63 HB3 -0.04 0.09 0.05 -0.04 1.99 2.06 1y9oA13 GLU 63 HG2 -0.03 0.06 0.03 -0.04 2.34 2.36 1y9oA13 GLU 63 HG3 -0.01 -0.14 0.07 -0.04 2.34 2.23 1y9oA13 ALA 64 H 0.06 0.06 -0.43 -0.55 8.40 7.54 1y9oA13 ALA 64 HA 0.02 0.16 0.66 -0.75 4.34 4.42 1y9oA13 ALA 64 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 1y9oA13 LEU 65 H 0.02 0.03 -0.27 -0.55 8.37 7.61 1y9oA13 LEU 65 HA 0.01 0.12 0.44 -0.75 4.35 4.16 1y9oA13 LEU 65 HB2 0.00 0.17 -0.04 -0.04 1.64 1.73 1y9oA13 LEU 65 HB3 -0.01 -0.06 0.19 -0.04 1.64 1.71 1y9oA13 LEU 65 HG -0.03 -0.04 -0.25 -0.04 1.64 1.27 1y9oA13 LEU 65 HD13 0.01 0.01 -0.07 -0.04 0.93 0.85 1y9oA13 LEU 65 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 1y9oA13 SER 66 H -0.01 0.30 0.01 -0.55 8.46 8.20 1y9oA13 SER 66 HA -0.04 0.01 0.33 -0.75 4.49 4.04 1y9oA13 SER 66 HB2 -0.01 0.03 0.02 -0.04 3.95 3.94 1y9oA13 SER 66 HB3 -0.02 0.04 0.12 -0.04 3.93 4.03 1y9oA13 LYS 67 H -0.00 0.13 -0.54 -0.55 8.42 7.45 1y9oA13 LYS 67 HA 0.01 0.04 0.31 -0.75 4.32 3.94 1y9oA13 LYS 67 HB2 0.02 0.07 -0.00 -0.04 1.87 1.91 1y9oA13 LYS 67 HB3 0.03 0.04 -0.06 -0.04 1.79 1.76 1y9oA13 LYS 67 HG2 0.00 0.05 0.03 -0.04 1.46 1.50 1y9oA13 LYS 67 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1y9oA13 LYS 67 HD2 -0.00 -0.12 -0.09 -0.04 1.69 1.44 1y9oA13 LYS 67 HD3 -0.00 0.07 -0.01 -0.04 1.68 1.70 1y9oA13 LYS 67 HE2 -0.01 0.05 0.07 -0.04 2.99 3.06 1y9oA13 LYS 67 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1y9oA13 LEU 68 H 0.01 0.44 -0.21 -0.55 8.37 8.06 1y9oA13 LEU 68 HA -0.00 0.02 0.37 -0.75 4.35 3.98 1y9oA13 LEU 68 HB2 0.04 0.05 0.03 -0.04 1.64 1.72 1y9oA13 LEU 68 HB3 0.01 0.11 0.12 -0.04 1.64 1.84 1y9oA13 LEU 68 HG 0.09 -0.01 -0.06 -0.04 1.64 1.63 1y9oA13 LEU 68 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.75 1y9oA13 LEU 68 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1y9oA13 LEU 69 H -0.06 0.40 -0.33 -0.55 8.37 7.83 1y9oA13 LEU 69 HA -0.16 0.05 0.57 -0.75 4.35 4.07 1y9oA13 LEU 69 HB2 -0.10 0.02 -0.03 -0.04 1.64 1.49 1y9oA13 LEU 69 HB3 -0.16 -0.00 -0.07 -0.04 1.64 1.37 1y9oA13 LEU 69 HG -0.21 -0.03 -0.13 -0.04 1.64 1.23 1y9oA13 LEU 69 HD13 -0.62 -0.01 -0.05 -0.04 0.93 0.21 1y9oA13 LEU 69 HD23 -0.10 0.05 -0.19 -0.04 0.89 0.61 1y9oA13 GLU 70 H -0.07 0.63 0.12 -0.55 8.60 8.74 1y9oA13 GLU 70 HA -0.06 -0.05 0.34 -0.75 4.29 3.77 1y9oA13 GLU 70 HB2 -0.03 0.12 0.10 -0.04 2.09 2.25 1y9oA13 GLU 70 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 1y9oA13 GLU 70 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1y9oA13 GLU 70 HG3 -0.03 -0.03 0.11 -0.04 2.34 2.34 1y9oA13 ARG 71 H -0.09 0.36 -0.35 -0.55 8.46 7.83 1y9oA13 ARG 71 HA -0.22 0.04 0.27 -0.75 4.34 3.67 1y9oA13 ARG 71 HB2 -0.29 0.03 0.05 -0.04 1.90 1.65 1y9oA13 ARG 71 HB3 -0.23 0.05 -0.18 -0.04 1.80 1.40 1y9oA13 ARG 71 HG2 -0.69 -0.07 -0.05 -0.04 1.67 0.81 1y9oA13 ARG 71 HG3 -0.59 -0.01 -0.26 -0.04 1.67 0.77 1y9oA13 ARG 71 HD2 -1.05 0.02 -0.07 -0.04 3.22 2.07 1y9oA13 ARG 71 HD3 -1.58 -0.04 -0.14 -0.04 3.22 1.42 1y9oA13 ILE 72 H -0.20 0.43 -0.47 -0.55 8.25 7.46 1y9oA13 ILE 72 HA -0.33 0.03 0.17 -0.75 4.18 3.30 1y9oA13 ILE 72 HB -0.10 -0.03 0.17 -0.04 1.89 1.88 1y9oA13 ILE 72 HG12 -0.34 -0.10 -0.06 -0.04 1.49 0.96 1y9oA13 ILE 72 HG13 -0.25 0.20 0.06 -0.04 1.21 1.18 1y9oA13 ILE 72 HG23 0.07 -0.03 -0.12 -0.04 0.93 0.80 1y9oA13 ILE 72 HD13 -0.08 -0.04 0.03 -0.04 0.88 0.75 1y9oA13 LYS 73 H -0.07 0.16 0.06 -0.55 8.42 8.02 1y9oA13 LYS 73 HA 0.01 -0.01 0.40 -0.75 4.32 3.97 1y9oA13 LYS 73 HB2 0.00 -0.00 0.04 -0.04 1.87 1.87 1y9oA13 LYS 73 HB3 -0.01 -0.06 0.12 -0.04 1.79 1.80 1y9oA13 LYS 73 HG2 -0.06 0.14 0.05 -0.04 1.46 1.55 1y9oA13 LYS 73 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.42 1y9oA13 LYS 73 HD2 -0.04 -0.05 -0.10 -0.04 1.69 1.46 1y9oA13 LYS 73 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1y9oA13 LYS 73 HE2 -0.09 -0.02 0.00 -0.04 2.99 2.84 1y9oA13 LYS 73 HE3 -0.15 -0.00 -0.27 -0.04 2.99 2.53 1y9oA13 GLN 74 H -0.05 0.47 -0.32 -0.55 8.47 8.02 1y9oA13 GLN 74 HA 0.00 0.07 0.71 -0.75 4.36 4.39 1y9oA13 GLN 74 HB2 -0.01 -0.13 0.01 -0.04 2.15 1.98 1y9oA13 GLN 74 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 1y9oA13 GLN 74 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 1y9oA13 GLN 74 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 1y9oA13 GLN 74 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1y9oA13 GLN 74 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1y9oA13 GLY 75 H -0.01 0.49 -0.33 -0.55 8.43 8.04 1y9oA13 GLY 75 HA2 0.07 -0.02 0.31 -0.51 4.01 3.86 1y9oA13 GLY 75 HA3 0.01 0.10 0.43 -0.51 4.01 4.04 1y9oA13 PRO 76 HA 0.10 0.11 0.37 -0.51 4.44 4.51 1y9oA13 PRO 76 HB2 0.04 0.03 0.01 -0.04 2.28 2.33 1y9oA13 PRO 76 HB3 0.05 0.00 0.08 -0.04 2.02 2.12 1y9oA13 PRO 76 HG2 0.01 -0.03 0.14 -0.04 2.03 2.11 1y9oA13 PRO 76 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 1y9oA13 PRO 76 HD2 0.26 0.10 0.19 -0.04 3.68 4.19 1y9oA13 PRO 76 HD3 0.10 0.12 0.14 -0.04 3.65 3.96 1y9oA13 PRO 77 HA 0.33 0.01 0.39 -0.51 4.44 4.65 1y9oA13 PRO 77 HB2 0.30 -0.10 0.10 -0.04 2.28 2.53 1y9oA13 PRO 77 HB3 0.37 0.08 0.13 -0.04 2.02 2.56 1y9oA13 PRO 77 HG2 0.12 0.04 0.14 -0.04 2.03 2.29 1y9oA13 PRO 77 HG3 0.11 0.04 0.15 -0.04 2.03 2.30 1y9oA13 PRO 77 HD2 0.10 0.03 0.25 -0.04 3.68 4.02 1y9oA13 PRO 77 HD3 0.13 0.38 0.35 -0.04 3.65 4.47 1y9oA13 ALA 78 H 0.35 0.04 0.20 -0.55 8.40 8.45 1y9oA13 ALA 78 HA 0.07 0.18 0.51 -0.75 4.34 4.35 1y9oA13 ALA 78 HB3 0.13 -0.02 0.14 -0.04 1.41 1.61 1y9oA13 ALA 79 H 0.24 0.03 -0.26 -0.55 8.40 7.86 1y9oA13 ALA 79 HA 0.06 0.22 0.65 -0.75 4.34 4.51 1y9oA13 ALA 79 HB3 0.02 -0.01 -0.42 -0.04 1.41 0.97 1y9oA13 GLU 80 H 0.01 0.18 -0.02 -0.55 8.60 8.23 1y9oA13 GLU 80 HA 0.02 0.24 0.61 -0.75 4.29 4.41 1y9oA13 GLU 80 HB2 0.01 0.06 0.10 -0.04 2.09 2.23 1y9oA13 GLU 80 HB3 0.00 -0.09 0.22 -0.04 1.99 2.07 1y9oA13 GLU 80 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.21 1y9oA13 GLU 80 HG3 0.01 0.10 0.00 -0.04 2.34 2.41 1y9oA13 VAL 81 H -0.01 0.56 -0.14 -0.55 8.24 8.11 1y9oA13 VAL 81 HA -0.13 -0.03 0.61 -0.75 4.13 3.82 1y9oA13 VAL 81 HB -0.30 -0.10 -0.02 -0.04 2.12 1.66 1y9oA13 VAL 81 HG13 0.07 0.06 0.06 -0.04 0.97 1.12 1y9oA13 VAL 81 HG23 -0.14 0.02 -0.17 -0.04 0.95 0.61 1y9oA13 GLU 82 H -0.02 0.42 0.34 -0.55 8.60 8.79 1y9oA13 GLU 82 HA 0.00 0.12 0.55 -0.75 4.29 4.21 1y9oA13 GLU 82 HB2 0.02 -0.02 0.07 -0.04 2.09 2.11 1y9oA13 GLU 82 HB3 0.06 -0.11 -0.16 -0.04 1.99 1.73 1y9oA13 GLU 82 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1y9oA13 GLU 82 HG3 -0.03 0.03 -0.20 -0.04 2.34 2.10 1y9oA13 LYS 83 H 0.06 0.23 0.13 -0.55 8.42 8.28 1y9oA13 LYS 83 HA 0.03 0.12 0.38 -0.75 4.32 4.10 1y9oA13 LYS 83 HB2 -0.00 0.01 0.01 -0.04 1.87 1.85 1y9oA13 LYS 83 HB3 -0.01 0.22 -0.03 -0.04 1.79 1.93 1y9oA13 LYS 83 HG2 -0.11 0.06 -0.14 -0.04 1.46 1.23 1y9oA13 LYS 83 HG3 -0.07 -0.14 -0.08 -0.04 1.46 1.13 1y9oA13 LYS 83 HD2 -0.03 -0.08 -0.38 -0.04 1.69 1.16 1y9oA13 LYS 83 HD3 -0.11 0.06 -0.14 -0.04 1.68 1.45 1y9oA13 LYS 83 HE2 -0.95 -0.06 -0.03 -0.04 2.99 1.90 1y9oA13 LYS 83 HE3 -0.59 0.03 -0.03 -0.04 2.99 2.35 1y9oA13 VAL 84 H 0.07 0.24 0.08 -0.55 8.24 8.08 1y9oA13 VAL 84 HA 0.14 0.17 0.90 -0.75 4.13 4.59 1y9oA13 VAL 84 HB 0.08 -0.00 -0.04 -0.04 2.12 2.11 1y9oA13 VAL 84 HG13 0.08 0.02 0.08 -0.04 0.97 1.10 1y9oA13 VAL 84 HG23 0.10 -0.01 -0.16 -0.04 0.95 0.85 1y9oA13 ASP 85 H 0.22 0.42 0.08 -0.55 8.40 8.57 1y9oA13 ASP 85 HA 0.03 0.12 0.67 -0.75 4.63 4.69 1y9oA13 ASP 85 HB2 -0.04 -0.03 0.05 -0.04 2.71 2.65 1y9oA13 ASP 85 HB3 0.13 0.02 0.23 -0.04 2.70 3.04 1y9oA13 TYR 86 H 0.24 0.32 -0.00 -0.55 8.29 8.29 1y9oA13 TYR 86 HA -0.18 0.09 0.67 -0.75 4.56 4.39 1y9oA13 TYR 86 HB2 -0.04 -0.07 -0.09 -0.04 3.06 2.82 1y9oA13 TYR 86 HB3 -0.02 -0.03 -0.02 -0.04 2.98 2.87 1y9oA13 TYR 86 HD2 0.02 0.04 -0.13 -0.04 7.15 7.05 1y9oA13 TYR 86 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 1y9oA13 SER 87 H -0.02 0.47 0.18 -0.55 8.46 8.54 1y9oA13 SER 87 HA -0.19 0.09 0.75 -0.75 4.49 4.39 1y9oA13 SER 87 HB2 -0.07 0.01 0.12 -0.04 3.95 3.97 1y9oA13 SER 87 HB3 -0.04 0.05 -0.04 -0.04 3.93 3.86 1y9oA13 PHE 88 H 0.09 0.17 0.11 -0.55 8.34 8.16 1y9oA13 PHE 88 HA 0.11 0.11 0.83 -0.75 4.62 4.92 1y9oA13 PHE 88 HB2 0.13 -0.02 0.08 -0.04 3.15 3.29 1y9oA13 PHE 88 HB3 0.05 -0.03 0.16 -0.04 3.06 3.20 1y9oA13 PHE 88 HD2 0.04 0.08 -0.03 -0.04 7.28 7.33 1y9oA13 PHE 88 HE2 0.03 0.00 -0.13 -0.04 7.38 7.24 1y9oA13 PHE 88 HZ 0.03 -0.01 -0.10 -0.04 7.32 7.20 1y9oA13 SER 89 H 0.17 0.64 0.28 -0.55 8.46 9.00 1y9oA13 SER 89 HA -0.41 0.12 0.68 -0.75 4.49 4.13 1y9oA13 SER 89 HB2 0.03 0.05 -0.11 -0.04 3.95 3.88 1y9oA13 SER 89 HB3 -0.07 -0.05 0.11 -0.04 3.93 3.88 1y9oA13 GLU 90 H -0.10 0.16 0.14 -0.55 8.60 8.24 1y9oA13 GLU 90 HA 0.15 0.05 0.85 -0.75 4.29 4.58 1y9oA13 GLU 90 HB2 -0.08 -0.01 0.11 -0.04 2.09 2.07 1y9oA13 GLU 90 HB3 -0.13 0.11 0.02 -0.04 1.99 1.95 1y9oA13 GLU 90 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 1y9oA13 GLU 90 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 1y9oA13 TYR 91 H 0.25 0.13 0.18 -0.55 8.29 8.30 1y9oA13 TYR 91 HA 0.04 0.03 0.38 -0.75 4.56 4.26 1y9oA13 TYR 91 HB2 0.04 0.06 -0.06 -0.04 3.06 3.06 1y9oA13 TYR 91 HB3 0.02 -0.08 0.03 -0.04 2.98 2.91 1y9oA13 TYR 91 HD2 0.04 -0.08 -0.18 -0.04 7.15 6.89 1y9oA13 TYR 91 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.72 1y9oA13 LYS 92 H 0.13 0.10 0.18 -0.55 8.42 8.27 1y9oA13 LYS 92 HA -0.09 0.13 0.67 -0.75 4.32 4.27 1y9oA13 LYS 92 HB2 0.02 0.04 0.10 -0.04 1.87 1.98 1y9oA13 LYS 92 HB3 0.14 -0.04 0.15 -0.04 1.79 2.00 1y9oA13 LYS 92 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1y9oA13 LYS 92 HG3 0.00 -0.00 -0.25 -0.04 1.46 1.17 1y9oA13 LYS 92 HD2 -0.04 0.03 0.07 -0.04 1.69 1.71 1y9oA13 LYS 92 HD3 -0.04 0.00 0.02 -0.04 1.68 1.63 1y9oA13 LYS 92 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1y9oA13 LYS 92 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1y9oA13 GLY 93 H 0.28 0.19 0.13 -0.55 8.43 8.48 1y9oA13 GLY 93 HA2 0.28 0.14 0.36 -0.51 4.01 4.28 1y9oA13 GLY 93 HA3 0.12 0.07 0.21 -0.51 4.01 3.90 1y9oA13 GLU 94 H 0.13 0.18 0.06 -0.55 8.60 8.42 1y9oA13 GLU 94 HA 0.16 0.08 0.68 -0.75 4.29 4.45 1y9oA13 GLU 94 HB2 0.07 0.08 0.02 -0.04 2.09 2.22 1y9oA13 GLU 94 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 1y9oA13 GLU 94 HG2 0.06 -0.04 0.11 -0.04 2.34 2.43 1y9oA13 GLU 94 HG3 0.06 -0.00 0.12 -0.04 2.34 2.47 1y9oA13 PHE 95 H 0.44 0.17 0.15 -0.55 8.34 8.54 1y9oA13 PHE 95 HA 0.03 -0.00 0.44 -0.75 4.62 4.33 1y9oA13 PHE 95 HB2 -0.00 -0.10 0.20 -0.04 3.15 3.21 1y9oA13 PHE 95 HB3 0.07 0.28 0.05 -0.04 3.06 3.41 1y9oA13 PHE 95 HD2 0.04 0.12 -0.09 -0.04 7.28 7.31 1y9oA13 PHE 95 HE2 -0.02 -0.06 -0.03 -0.04 7.38 7.24 1y9oA13 PHE 95 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 1y9oA13 GLU 96 H 0.08 0.09 0.17 -0.55 8.60 8.39 1y9oA13 GLU 96 HA 0.10 0.04 0.52 -0.75 4.29 4.20 1y9oA13 GLU 96 HB2 0.07 -0.02 0.22 -0.04 2.09 2.32 1y9oA13 GLU 96 HB3 0.07 0.00 0.08 -0.04 1.99 2.11 1y9oA13 GLU 96 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 1y9oA13 GLU 96 HG3 0.01 -0.01 0.12 -0.04 2.34 2.43 1y9oA13 ASP 97 H 0.14 0.22 0.29 -0.55 8.40 8.50 1y9oA13 ASP 97 HA 0.15 0.06 0.32 -0.75 4.63 4.40 1y9oA13 ASP 97 HB2 0.16 0.15 0.13 -0.04 2.71 3.11 1y9oA13 ASP 97 HB3 0.12 -0.08 0.12 -0.04 2.70 2.82 1y9oA13 PHE 98 H 0.20 0.18 -0.00 -0.55 8.34 8.17 1y9oA13 PHE 98 HA 0.09 0.28 0.38 -0.75 4.62 4.62 1y9oA13 PHE 98 HB2 0.03 -0.01 -0.33 -0.04 3.15 2.80 1y9oA13 PHE 98 HB3 0.01 0.05 0.02 -0.04 3.06 3.10 1y9oA13 PHE 98 HD2 -0.03 0.10 -0.51 -0.04 7.28 6.80 1y9oA13 PHE 98 HE2 -0.02 -0.03 -0.33 -0.04 7.38 6.96 1y9oA13 PHE 98 HZ -0.02 -0.03 -0.23 -0.04 7.32 7.00 1y9oA13 GLU 99 H 0.02 0.28 -0.04 -0.55 8.60 8.31 1y9oA13 GLU 99 HA -0.15 0.17 0.78 -0.75 4.29 4.35 1y9oA13 GLU 99 HB2 0.00 0.01 -0.11 -0.04 2.09 1.95 1y9oA13 GLU 99 HB3 -0.09 0.05 -0.02 -0.04 1.99 1.89 1y9oA13 GLU 99 HG2 -0.12 0.19 0.00 -0.04 2.34 2.37 1y9oA13 GLU 99 HG3 -0.07 -0.06 0.12 -0.04 2.34 2.29 1y9oA13 THR 100 H -0.18 0.17 0.13 -0.55 8.28 7.85 1y9oA13 THR 100 HA -0.13 0.05 0.75 -0.75 4.39 4.30 1y9oA13 THR 100 HB 0.02 0.05 0.07 -0.04 4.32 4.42 1y9oA13 THR 100 HG23 -0.09 0.00 -0.13 -0.04 1.22 0.96 1y9oA13 TYR 101 H 0.25 0.54 0.14 -0.55 8.29 8.68 1y9oA13 TYR 101 HA 0.29 0.15 0.34 -0.75 4.56 4.58 1y9oA13 TYR 101 HB2 0.41 -0.01 -0.02 -0.04 3.06 3.40 1y9oA13 TYR 101 HB3 0.17 -0.19 0.25 -0.04 2.98 3.17 1y9oA13 TYR 101 HD2 0.11 0.06 -0.01 -0.04 7.15 7.27 1y9oA13 TYR 101 HE2 0.03 0.02 -0.01 -0.04 6.85 6.84